(1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H23ClN2O2 — CID 7663744

About (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7663744) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7663744
• Molecular Formula: C26H23ClN2O2
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.14
• IUPAC Name: (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(/C=C/c3ccc(Cl)cc3)c(=O)n1C2
• InChI: InChI=1S/C26H23ClN2O2/c27-23-11-7-18(8-12-23)6-9-21-10-13-24-22-14-19(16-29(24)26(21)31)15-28(17-22)25(30)20-4-2-1-3-5-20/h1-13,19,22H,14-17H2/b9-6+/t19-,22+/m0/s1
• InChIKey: UXJWNNAHPGEQAO-ZORGVRQLSA-N
• XLogP: 4.93
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7663744) is (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(/C=C/c3ccc(Cl)cc3)c(=O)n1C2.

What is the InChIKey of (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is UXJWNNAHPGEQAO-ZORGVRQLSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c27-23-11-7-18(8-12-23)6-9-21-10-13-24-22-14-19(16-29(24)26(21)31)15-28(17-22)25(30)20-4-2-1-3-5-20/h1-13,19,22H,14-17H2/b9-6+/t19-,22+/m0/s1.

What are the key properties of (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 430.94 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7663744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).